 vasp.6.2.1 16May21 (build Sep 08 2021 21:49:32) complex                        
  
 executed on             LinuxIFC date 2026.10.09  16:13:18
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    8 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   ALGO = Normal
   EDIFF = 1e-05
   ENCUT = 400.0
   GGA = Pe
   IBRION = -1
   ICHARG = 11
   ISIF = 2
   ISMEAR = 0
   ISPIN = 1
   ISTART = 0
   LASPH = True
   LCHARG = False
   LORBIT = 11
   LREAL = False
   LWAVE = False
   NEDOS = 301
   NELM = 160
   NSW = 0
   PREC = Accurate
   SIGMA = 0.1
   SYSTEM = dft-agent Si dos

 POTCAR:    PAW_PBE Si 05Jan2001                  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
 
 
 POSCAR: Si2
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.011  0.005  0.992-   2 2.35   2 2.35   2 2.35   2 2.35
   2  0.260  0.255  0.242-   1 2.35   1 2.35   1 2.35   1 2.35
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4310000006
  
  Lattice vectors:
  
 A1 = (   3.3257947000,   0.0000000000,   1.9201484700)
 A2 = (   1.1085982300,   3.1355893100,   1.9201484700)
 A3 = (   0.0000000000,   0.0000000000,   3.8402969300)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :      40.0479

  direct lattice vectors                    reciprocal lattice vectors
     3.325794700  0.000000000  1.920148470     0.300680015 -0.106306439  0.000000000
     1.108598230  3.135589310  1.920148470     0.000000000  0.318919317  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340008 -0.106306439  0.260396531

  length of vectors
     3.840296933  3.840296929  3.840296930     0.318919316  0.318919317  0.318919317

  position of ions in fractional coordinates (direct lattice)
     0.010524370  0.004881510  0.992297060
     0.260340840  0.254686070  0.242486550

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

----------------------------------------------------------------------------------------

 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.150340007 -0.053153219  0.000000000     0.500000000 -0.000000000  0.000000000
     0.000000000  0.159459658  0.000000000     0.000000000  0.500000000  0.000000000
    -0.075170004 -0.053153220  0.130198266     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.159459658  0.159459658  0.159459658

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      6 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.150340 -0.053153  0.000000      1.000000
  0.000000  0.159460  0.000000      1.000000
 -0.075170 -0.053153  0.130198      2.000000
  0.150340  0.106306  0.000000      1.000000
 -0.075170  0.106306  0.130198      2.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      6   k-points in BZ     NKDIM =      6   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18525
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.12, 12.12, 12.12 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.24, 24.24, 24.24 a.u.

 SYSTEM =  dft-agent Si dos                        
 POSCAR =  Si2                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =     11    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   6.26  6.26  6.26*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-03   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.337E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.02       135.13
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.956999  1.808467 12.460868  0.915848
  Thomas-Fermi vector in A             =   2.085978
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 Static calculation
 charge density and potential remain constant during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 no mixing
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 WARNING: stress and forces are not correct
  (second derivative of E(xc) not defined)
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      400.00
  volume of cell :       40.05
      direct lattice vectors                 reciprocal lattice vectors
     3.325794700  0.000000000  1.920148470     0.300680015 -0.106306439  0.000000000
     1.108598230  3.135589310  1.920148470     0.000000000  0.318919317  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340008 -0.106306439  0.260396531

  length of vectors
     3.840296933  3.840296929  3.840296930     0.318919316  0.318919317  0.318919317


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.125
   0.15034001 -0.05315322  0.00000000       0.125
   0.00000000  0.15945966  0.00000000       0.125
  -0.07517000 -0.05315322  0.13019827       0.250
   0.15034001  0.10630644  0.00000000       0.125
  -0.07517000  0.10630644  0.13019827       0.250
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.125
   0.00000000  0.50000000  0.00000000       0.125
   0.00000000  0.00000000  0.50000000       0.250
   0.50000000  0.50000000  0.00000000       0.125
   0.00000000  0.50000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.01052437  0.00488151  0.99229706
   0.26034084  0.25468607  0.24248655
 
 position of ions in cartesian coordinates  (Angst):
   0.04041353  0.01530641  3.84029693
   1.14818471  0.79859092  1.92014849
 


--------------------------------------------------------------------------------------------------------


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     725
 k-point   2 :   0.5000 0.0000 0.0000  plane waves:     718
 k-point   3 :   0.0000 0.5000 0.0000  plane waves:     718
 k-point   4 :   0.0000 0.0000 0.5000  plane waves:     718
 k-point   5 :   0.5000 0.5000 0.0000  plane waves:     740
 k-point   6 :   0.0000 0.5000 0.5000  plane waves:     740

 maximum and minimum number of plane-waves per node :       740      718

 maximum number of plane-waves:       740
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    33214. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        309. kBytes
   fftplans  :        858. kBytes
   grid      :       1969. kBytes
   one-center:          6. kBytes
   wavefun   :         72. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 initial charge density was supplied:
 number of electron       7.9999999 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges         2217 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.518
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0011: real time    0.0012


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0104: real time    0.0138
    SETDIJ:  cpu time    0.0363: real time    0.0363
     EDDAV:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0658: real time    0.0692

 eigenvalue-minimisations  :    96
 total energy-change (2. order) : 0.7319982E+01  (-0.2581792E+03)
 number of electron       7.9999999 magnetization 
 augmentation part        7.9999999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52142716
  -Hartree energ DENC   =       -17.21793762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68722778
  PAW double counting   =       961.18729758     -926.28425098
  entropy T*S    EENTRO =        -0.00246667
  eigenvalues    EBANDS =        26.35221322
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         7.31998235 eV

  energy without entropy =        7.32244902  energy(sigma->0) =        7.32121569


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time    0.0255: real time    0.0269
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0257: real time    0.0271

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.1534911E+02  (-0.1437398E+02)
 number of electron       7.9999999 magnetization 
 augmentation part        7.9999999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52142716
  -Hartree energ DENC   =       -17.21793762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68722778
  PAW double counting   =       961.18729758     -926.28425098
  entropy T*S    EENTRO =        -0.00001825
  eigenvalues    EBANDS =        11.00065010
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02913235 eV

  energy without entropy =       -8.02911410  energy(sigma->0) =       -8.02912322


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time    0.0167: real time    0.0180
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0168: real time    0.0181

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2614387E+00  (-0.2614381E+00)
 number of electron       7.9999999 magnetization 
 augmentation part        7.9999999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52142716
  -Hartree energ DENC   =       -17.21793762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68722778
  PAW double counting   =       961.18729758     -926.28425098
  entropy T*S    EENTRO =        -0.00000842
  eigenvalues    EBANDS =        10.73920158
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29057104 eV

  energy without entropy =       -8.29056262  energy(sigma->0) =       -8.29056683


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time    0.0174: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0175: real time    0.0188

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.6482094E-03  (-0.6482087E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        7.9999999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52142716
  -Hartree energ DENC   =       -17.21793762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68722778
  PAW double counting   =       961.18729758     -926.28425098
  entropy T*S    EENTRO =        -0.00000834
  eigenvalues    EBANDS =        10.73855329
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29121925 eV

  energy without entropy =       -8.29121091  energy(sigma->0) =       -8.29121508


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time    0.0142: real time    0.0155
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0143: real time    0.0156

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.4849815E-05  (-0.4850345E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        7.9999999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52142716
  -Hartree energ DENC   =       -17.21793762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68722778
  PAW double counting   =       961.18729758     -926.28425098
  entropy T*S    EENTRO =        -0.00000834
  eigenvalues    EBANDS =        10.73854844
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29122410 eV

  energy without entropy =       -8.29121576  energy(sigma->0) =       -8.29121993


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


     EDDAV:  cpu time    0.0174: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0175: real time    0.0189

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.5037691E-08  (-0.5283028E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        7.9999999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52142716
  -Hartree energ DENC   =       -17.21793762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.68722778
  PAW double counting   =       961.18729758     -926.28425098
  entropy T*S    EENTRO =        -0.00000834
  eigenvalues    EBANDS =        10.73854843
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.29122410 eV

  energy without entropy =       -8.29121577  energy(sigma->0) =       -8.29121993


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.7611       2 -82.7611
 
 
 
 E-fermi :   6.4220     XC(G=0):  -9.2166     alpha+bet :-11.9779

 Fermi energy:         6.4219665098

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8844      2.00000
      2       6.1240      1.99997
      3       6.1291      1.99997
      4       6.1342      1.99995
      5       8.5697      0.00000
      6       8.5727      0.00000
      7       8.5756      0.00000
      8       9.5249      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5342      2.00000
      2      -0.9031      2.00000
      3       4.8998      2.00000
      4       4.9053      2.00000
      5       7.6254      0.00000
      6       9.3262      0.00000
      7       9.3327      0.00000
      8      13.7701      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.5342      2.00000
      2      -0.9029      2.00000
      3       4.8999      2.00000
      4       4.9052      2.00000
      5       7.6254      0.00000
      6       9.3263      0.00000
      7       9.3325      0.00000
      8      13.7700      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.5317      2.00000
      2      -0.9082      2.00000
      3       4.9010      2.00000
      4       4.9064      2.00000
      5       7.6268      0.00000
      6       9.3282      0.00000
      7       9.3346      0.00000
      8      13.7719      0.00000

 k-point     5 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.7214      2.00000
      2      -1.7146      2.00000
      3       3.2130      2.00000
      4       3.2165      2.00000
      5       6.7229      0.00002
      6       6.7281      0.00001
      7      16.1897      0.00000
      8      16.1915      0.00000

 k-point     6 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -1.7181      2.00000
      2      -1.7180      2.00000
      3       3.2147      2.00000
      4       3.2148      2.00000
      5       6.7254      0.00002
      6       6.7255      0.00002
      7      16.1903      0.00000
      8      16.1938      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.371  25.630   0.000  -0.000   0.000   0.000  -0.000   0.000
 25.630  35.762   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   4.176  -0.000   0.000   7.781  -0.000   0.000
 -0.000  -0.000  -0.000   4.176  -0.000  -0.000   7.781  -0.000
  0.000   0.000   0.000  -0.000   4.176   0.000  -0.000   7.781
  0.000   0.000   7.781  -0.000   0.000  14.508  -0.000   0.000
 -0.000  -0.000  -0.000   7.781  -0.000  -0.000  14.508  -0.000
  0.000   0.000   0.000  -0.000   7.781   0.000  -0.000  14.508
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.667   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.667   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.667   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.658   1.063   0.000   1.722
    2        0.658   1.063   0.000   1.722
--------------------------------------------------
tot          1.317   2.126   0.000   3.443
 
    CHARGE:  cpu time    0.0038: real time    0.0040
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0020: real time    0.0020
    STRESS:  cpu time    0.0106: real time    0.0106
    FORCOR:  cpu time    0.0069: real time    0.0069
    FORHAR:  cpu time    0.0015: real time    0.0015
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36229     3.36229     3.36229
  Ewald     -76.19913   -76.22943   -76.09297     0.03748    -0.00000    -0.00000
  Hartree     5.73664     5.73339     5.74795     0.00399     0.00000     0.00000
  E(xc)     -25.75866   -25.75838   -25.75960    -0.00033     0.00000     0.00000
  Local     -30.50670   -30.47487   -30.61789    -0.03926     0.00000     0.00001
  n-local    75.79408    75.78761    75.81668     0.00798    -0.52114     2.25716
  augment   -10.72599   -10.72569   -10.72709    -0.00039    -0.00000    -0.00001
  Kinetic    60.74954    60.75293    60.73777    -0.00415    -0.07569     3.18785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.45208     2.44785     2.46713     0.00531     0.00000     0.00000
  in kB      98.09911    97.92992    98.70155     0.21248     0.00000     0.00000
  external pressure =       98.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.05
      direct lattice vectors                 reciprocal lattice vectors
     3.325794700  0.000000000  1.920148470     0.300680015 -0.106306439  0.000000000
     1.108598230  3.135589310  1.920148470     0.000000000  0.318919317  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340008 -0.106306439  0.260396531

  length of vectors
     3.840296933  3.840296929  3.840296930     0.318919316  0.318919317  0.318919317


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E-01 0.143E-01 -.540E-07   -.199E-01 -.148E-01 0.609E-06   -.139E-01 -.103E-01 -.318E-10   0.124E-04 -.287E-04 0.647E-05
   -.192E-01 -.143E-01 -.758E-06   0.199E-01 0.148E-01 -.609E-06   0.139E-01 0.103E-01 0.318E-10   -.103E-04 0.170E-04 -.234E-04
 -----------------------------------------------------------------------------------------------
   -.931E-06 -.168E-05 -.812E-06   0.694E-17 -.312E-16 0.115E-15   0.000E+00 0.000E+00 0.000E+00   0.208E-05 -.117E-04 -.169E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04041      0.01531      3.84030        -0.014601     -0.010822     -0.000000
      1.14818      0.79859      1.92015         0.014601      0.010822      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000013     -0.000018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.29122410 eV

  energy  without entropy=       -8.29121577  energy(sigma->0) =       -8.29121993
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0426


--------------------------------------------------------------------------------------------------------


     LOOP+:  cpu time    0.2630: real time    0.2771
    4ORBIT:  cpu time    0.0000: real time    0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.658   1.063   0.000   1.722
    2        0.658   1.063   0.000   1.722
--------------------------------------------------
tot          1.317   2.126   0.000   3.443
 

 total amount of memory used by VASP MPI-rank0    33214. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        309. kBytes
   fftplans  :        858. kBytes
   grid      :       1969. kBytes
   one-center:          6. kBytes
   wavefun   :         72. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        0.548
                            User time (sec):        0.474
                          System time (sec):        0.074
                         Elapsed time (sec):        0.672
  
                   Maximum memory used (kb):       55296.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         8425
                          Major page faults:            0
                 Voluntary context switches:         1196
